Global reactivity Indices and Electron Localization Function calculations in the formation of boron nitride molecule

Abstract

The present study focuses on topological analysis of electron density population, structural and thermodynamic properties involved in the reaction between Boric Acid (H 3 BO 3 ) and Ammonia (NH 3 ) in the synthesis of boron nitride (BN) used in cancer therapy medication and biomedical applications. The compound above has similar properties to carbonaceous materials. Indeed, it exists mainly in the two cubic and hexagonal forms, which are respectively identical to diamond and graphene surfaces. DFT/ M06-2X/aug-cc-pVDZ calculations were performed to determine global reactivity indices and the reaction process that operates via three transition states. ELF function has been achieved to describe the evolution of forming bonds along the IRC path.